methyl 6-[6-[(4-chlorophenyl)sulfonylamino]-3-(4-methylphenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate

C33H32ClN3O5S — CID 10232740

IUPACmethyl 6-[6-[(4-chlorophenyl)sulfonylamino]-3-(4-methylphenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate
SMILESCOC(=O)CCCCCOc1cc2c(cc1NS(=O)(=O)c1ccc(Cl)cc1)nc(-c1ccccc1)n2-c1ccc(C)cc1
InChIInChI=1S/C33H32ClN3O5S/c1-23-12-16-26(17-13-23)37-30-22-31(42-20-8-4-7-11-32(38)41-2)29(36-43(39,40)27-18-14-25(34)15-19-27)21-28(30)35-33(37)24-9-5-3-6-10-24/h3,5-6,9-10,12-19,21-22,36H,4,7-8,11,20H2,1-2H3
InChIKeyZVPCRULTTFWXTG-UHFFFAOYSA-N
MW618.16 g/mol
LogP7.57
Rot. Bonds12

About methyl 6-[6-[(4-chlorophenyl)sulfonylamino]-3-(4-methylphenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate

methyl 6-[6-[(4-chlorophenyl)sulfonylamino]-3-(4-methylphenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate (PubChem CID 10232740) has the molecular formula C33H32ClN3O5S and a molecular weight of 618.16 g/mol. Its IUPAC name is methyl 6-[6-[(4-chlorophenyl)sulfonylamino]-3-(4-methylphenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate.

Molecular Properties

Compound Namemethyl 6-[6-[(4-chlorophenyl)sulfonylamino]-3-(4-methylphenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate
PubChem CID10232740
Molecular FormulaC33H32ClN3O5S
Molecular Weight618.16 g/mol
Exact Mass617.18
IUPAC Namemethyl 6-[6-[(4-chlorophenyl)sulfonylamino]-3-(4-methylphenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate
SMILESCOC(=O)CCCCCOc1cc2c(cc1NS(=O)(=O)c1ccc(Cl)cc1)nc(-c1ccccc1)n2-c1ccc(C)cc1
InChIInChI=1S/C33H32ClN3O5S/c1-23-12-16-26(17-13-23)37-30-22-31(42-20-8-4-7-11-32(38)41-2)29(36-43(39,40)27-18-14-25(34)15-19-27)21-28(30)35-33(37)24-9-5-3-6-10-24/h3,5-6,9-10,12-19,21-22,36H,4,7-8,11,20H2,1-2H3
InChIKeyZVPCRULTTFWXTG-UHFFFAOYSA-N
XLogP7.57
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.16
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 6-[6-[(4-chlorophenyl)sulfonylamino]-3-(4-methylphenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl 6-[6-[(3-methylphenyl)sulfonylamino]-2,3-diphenylbenzimidazol-5-yl]oxyhexanoate
CID 10121697
propan-2-yl 6-[6-[[3-chloro-2-(3-chlorophenyl)phenyl]sulfonylamino]-2,3-diphenylbenzimidazol-5-yl]oxyhexanoate
CID 11997937
methyl 7-(2,3-diphenylbenzimidazol-5-yl)oxyheptanoate
CID 10202839
propan-2-yl 6-[6-hydroxy-1-(4-methylphenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate
CID 67363707
methyl 6-[2-(3-methylphenyl)-3-phenylbenzimidazol-5-yl]oxyhexanoate
CID 67366010
methyl 6-[3-(3-methylphenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate
CID 10296194
methyl 2-[(4-chlorophenyl)sulfonyl-(1,2-diphenylbenzimidazol-5-yl)amino]acetate
CID 69105305
methyl 6-(2-phenyl-1-pyridin-3-ylbenzimidazol-5-yl)oxyhexanoate
CID 10180087
methyl 6-[3-(3-cyanophenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate
CID 10138097
methyl 6-[(1,2-diphenylbenzimidazol-5-yl)-(6-methoxy-6-oxohexyl)amino]hexanoate
CID 67367688
methyl 6-[2-phenyl-3-(3-phenylmethoxyphenyl)benzimidazol-5-yl]oxyhexanoate
CID 67365250
methyl 6-[3-(4-methylphenyl)-2-thiophen-2-ylbenzimidazol-5-yl]oxyhexanoate
CID 11510345

Frequently Asked Questions

What is the IUPAC name of methyl 6-[6-[(4-chlorophenyl)sulfonylamino]-3-(4-methylphenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate?
The IUPAC name of methyl 6-[6-[(4-chlorophenyl)sulfonylamino]-3-(4-methylphenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate (CID 10232740) is methyl 6-[6-[(4-chlorophenyl)sulfonylamino]-3-(4-methylphenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate.
What is the SMILES notation for methyl 6-[6-[(4-chlorophenyl)sulfonylamino]-3-(4-methylphenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate?
The canonical SMILES for methyl 6-[6-[(4-chlorophenyl)sulfonylamino]-3-(4-methylphenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate is COC(=O)CCCCCOc1cc2c(cc1NS(=O)(=O)c1ccc(Cl)cc1)nc(-c1ccccc1)n2-c1ccc(C)cc1.
What is the InChIKey of methyl 6-[6-[(4-chlorophenyl)sulfonylamino]-3-(4-methylphenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate?
The InChIKey is ZVPCRULTTFWXTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32ClN3O5S/c1-23-12-16-26(17-13-23)37-30-22-31(42-20-8-4-7-11-32(38)41-2)29(36-43(39,40)27-18-14-25(34)15-19-27)21-28(30)35-33(37)24-9-5-3-6-10-24/h3,5-6,9-10,12-19,21-22,36H,4,7-8,11,20H2,1-2H3.
What are the key properties of methyl 6-[6-[(4-chlorophenyl)sulfonylamino]-3-(4-methylphenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate?
methyl 6-[6-[(4-chlorophenyl)sulfonylamino]-3-(4-methylphenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate has a molecular weight of 618.16 g/mol, XLogP of 7.57, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[6-[(4-chlorophenyl)sulfonylamino]-3-(4-methylphenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate is sourced from PubChem (CID 10232740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).